2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-7-carboxamide

C18H9F4N3O2S — CID 87688369

IUPAC2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-7-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2nc(-c3ccc(F)cc3C(F)(F)F)oc12
InChIInChI=1S/C18H9F4N3O2S/c19-9-4-5-10(12(8-9)18(20,21)22)16-24-13-3-1-2-11(14(13)27-16)15(26)25-17-23-6-7-28-17/h1-8H,(H,23,25,26)
InChIKeyHUXFIWDQXHDYFS-UHFFFAOYSA-N
MW407.35 g/mol
LogP5.36
Rot. Bonds3

About 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-7-carboxamide

2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-7-carboxamide (PubChem CID 87688369) has the molecular formula C18H9F4N3O2S and a molecular weight of 407.35 g/mol. Its IUPAC name is 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-7-carboxamide.

Molecular Properties

Compound Name2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-7-carboxamide
PubChem CID87688369
Molecular FormulaC18H9F4N3O2S
Molecular Weight407.35 g/mol
Exact Mass407.04
IUPAC Name2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-7-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2nc(-c3ccc(F)cc3C(F)(F)F)oc12
InChIInChI=1S/C18H9F4N3O2S/c19-9-4-5-10(12(8-9)18(20,21)22)16-24-13-3-1-2-11(14(13)27-16)15(26)25-17-23-6-7-28-17/h1-8H,(H,23,25,26)
InChIKeyHUXFIWDQXHDYFS-UHFFFAOYSA-N
XLogP5.36
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.35
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-4-carboxamide
CID 87688373
1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxylic acid
CID 159723804
2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide
CID 58279339
2-chloro-N-(1,3-thiazol-2-yl)-3-(trifluoromethyl)quinoline-8-carboxamide
CID 87189840
4-oxo-N-(1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-1H-quinoline-8-carboxamide
CID 45254742
2,3-difluoro-N-(1,3-thiazol-2-yl)benzamide
CID 62650804
2-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 2322249
N-(1,3-thiazol-2-yl)phenazine-1-carboxamide
CID 3713587
2-[2-(difluoromethyl)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide
CID 58278747
N-(1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
CID 51367685
2-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58279405
2-(2,5-difluorophenyl)imino-8-methoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 51367635

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-7-carboxamide?
The IUPAC name of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-7-carboxamide (CID 87688369) is 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-7-carboxamide.
What is the SMILES notation for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-7-carboxamide?
The canonical SMILES for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-7-carboxamide is O=C(Nc1nccs1)c1cccc2nc(-c3ccc(F)cc3C(F)(F)F)oc12.
What is the InChIKey of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-7-carboxamide?
The InChIKey is HUXFIWDQXHDYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F4N3O2S/c19-9-4-5-10(12(8-9)18(20,21)22)16-24-13-3-1-2-11(14(13)27-16)15(26)25-17-23-6-7-28-17/h1-8H,(H,23,25,26).
What are the key properties of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-7-carboxamide?
2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-7-carboxamide has a molecular weight of 407.35 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-7-carboxamide is sourced from PubChem (CID 87688369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).